Synthesis, Structure and Theoretical Calculation of Metal Coordination Polymers with Pyrazine-2,3-dicarboxylic Acid and 3-(2-Pyridyl)pyrazole as Co-ligands

• 作者: GAO Yu-Xiang LI Xiu-Mei ZHOU Shi LIU Bo
• 来源期刊: 结构化学
• 年，卷（期）: 2021,（6）
• 所属期刊栏目: coordination chemistry
• 页码范围: 753-758
• 页数: 6页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-3013

摘要

A new 2D metal coordination polymer (MCP), [Mn(pzdc)0.5(L)]n (1, pzdc = pyrazine-2,3-dicar- boxylic acid, HL = 3-(2-pyridyl)pyrazole), was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, TG, fluorescence and elemental analysis techniques. Pale yellow crystals crystallize in orthorhombic system, space group Fdd2 with a = 11.2368(6), b = 38.280(2), c = 10.5682(6) ?, V = 4545.9(4) ?3, C11H7MnN4O2, Mr = 282.15, Dc = 1.649 g/cm3, μ(MoKα) = 1.159 mm-1, F(000) = 2272, Z = 16, the final R = 0.0613 and wR = 0.1773 for 2856 observed reflections (I > 2σ(I)). It shows a two-dimensional network structure and is further assembled into a three-dimensional supramolecular framework via hydrogen bonds and abundant π-π interactions. In addition, we analyzed natural bond orbital (NBO) of 1 in using the PBE0/LANL2DZ method established in Gaussian 03 Program. There is obvious covalent interaction between the coordinated atoms and Mn(II) ions.